About 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate
1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate (PubChem CID 87481920) has the molecular formula C28H35ClN2O7
and a molecular weight of 547.05 g/mol. Its IUPAC name is 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate.
Molecular Properties
| Compound Name | 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate |
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| PubChem CID | 87481920 |
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| Molecular Formula | C28H35ClN2O7 |
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| Molecular Weight | 547.05 g/mol |
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| Exact Mass | 546.21 |
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| IUPAC Name | 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate |
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| SMILES | COc1cc(OC)c(C2CCNC2C(C)OC(C)=O)c(O)c1C(=O)CC(=O)c1ccc(NC(C)C)cc1Cl |
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| InChI | InChI=1S/C28H35ClN2O7/c1-14(2)31-17-7-8-18(20(29)11-17)21(33)12-22(34)26-24(37-6)13-23(36-5)25(28(26)35)19-9-10-30-27(19)15(3)38-16(4)32/h7-8,11,13-15,19,27,30-31,35H,9-10,12H2,1-6H3 |
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| InChIKey | OQXJDALMKXMAQK-UHFFFAOYSA-N |
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| XLogP | 4.74 |
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| TPSA | 123.19 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.05 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate?
The IUPAC name of 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate (CID 87481920) is 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate.
What is the SMILES notation for 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate?
The canonical SMILES for 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate is COc1cc(OC)c(C2CCNC2C(C)OC(C)=O)c(O)c1C(=O)CC(=O)c1ccc(NC(C)C)cc1Cl.
What is the InChIKey of 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate?
The InChIKey is OQXJDALMKXMAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O7/c1-14(2)31-17-7-8-18(20(29)11-17)21(33)12-22(34)26-24(37-6)13-23(36-5)25(28(26)35)19-9-10-30-27(19)15(3)38-16(4)32/h7-8,11,13-15,19,27,30-31,35H,9-10,12H2,1-6H3.
What are the key properties of 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate?
1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate has a molecular weight of 547.05 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate is sourced from PubChem (CID 87481920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).